2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxymethyl]piperidin-1-yl]ethanone

C46H55N9O7S — CID 178030945

About 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxymethyl]piperidin-1-yl]ethanone

2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxymethyl]piperidin-1-yl]ethanone (PubChem CID 178030945) has the molecular formula C46H55N9O7S and a molecular weight of 878.07 g/mol. Its IUPAC name is 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxymethyl]piperidin-1-yl]ethanone
• PubChem CID: 178030945
• Molecular Formula: C46H55N9O7S
• Molecular Weight: 878.07 g/mol
• Exact Mass: 877.39
• IUPAC Name: 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxymethyl]piperidin-1-yl]ethanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(OCC4CCN(C(=O)CC5(O)CCN(Cc6cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7s6)CC5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C46H55N9O7S/c1-28(2)35-19-36(39(57)20-38(35)56)44(59)55-24-30-3-4-33(17-31(30)25-55)62-27-29-5-9-53(10-6-29)40(58)21-46(60)7-11-52(12-8-46)26-34-18-37-41(63-34)43(54-13-15-61-16-14-54)51-42(50-37)32-22-48-45(47)49-23-32/h3-4,17-20,22-23,28-29,56-57,60H,5-16,21,24-27H2,1-2H3,(H2,47,48,49)
• InChIKey: STBKTGFXHAULDN-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 203.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.07
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxymethyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxymethyl]piperidin-1-yl]ethanone (CID 178030945) is 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxymethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxymethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxymethyl]piperidin-1-yl]ethanone is CC(C)c1cc(C(=O)N2Cc3ccc(OCC4CCN(C(=O)CC5(O)CCN(Cc6cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7s6)CC5)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxymethyl]piperidin-1-yl]ethanone?

The InChIKey is STBKTGFXHAULDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N9O7S/c1-28(2)35-19-36(39(57)20-38(35)56)44(59)55-24-30-3-4-33(17-31(30)25-55)62-27-29-5-9-53(10-6-29)40(58)21-46(60)7-11-52(12-8-46)26-34-18-37-41(63-34)43(54-13-15-61-16-14-54)51-42(50-37)32-22-48-45(47)49-23-32/h3-4,17-20,22-23,28-29,56-57,60H,5-16,21,24-27H2,1-2H3,(H2,47,48,49).

What are the key properties of 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxymethyl]piperidin-1-yl]ethanone?

2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 878.07 g/mol, XLogP of 5.29, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 178030945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).